The Simulation Development Environment (SDE): A C++ Framework for - - PowerPoint PPT Presentation

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Sep 19, 2023 226 likes •369 views

The Simulation Development Environment (SDE): A C++ Framework for Reusable Computational Chemistry Ryan M. Richard Windus Group Ames Laboratory, Ames, IA SIAM 2019, Spokane, WA February 25, 2019 RMR (Ames Lab) SDE 2-25-2019 1 / 8

SLIDE 1

The Simulation Development Environment (SDE): A C++ Framework for Reusable Computational Chemistry

Ryan M. Richard Windus Group

Ames Laboratory, Ames, IA

SIAM 2019, Spokane, WA February 25, 2019

RMR (Ames Lab) SDE 2-25-2019 1 / 8

SLIDE 2

Computational Chemistry

Predict and explain chemistry via numeric models

109.5° Energy Intensity HOMO LUMO HOMO LUMO

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SLIDE 3

Computational Chemistry

Predict and explain chemistry via numeric models High-accuracy, but at high-cost

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SLIDE 4

Computational Chemistry

Predict and explain chemistry via numeric models High-accuracy, but at high-cost Approximations and/or HPC required for larger systems

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SLIDE 5

Computational Chemistry

Predict and explain chemistry via numeric models High-accuracy, but at high-cost Approximations and/or HPC required for larger systems Plethora of packages/libraries

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SLIDE 6

Overview

Deriv

Energy Method

Geometry Optimizer

Level of Theory Deriv

Energy Method

HF MP2 Deriv

Energy Method

Deriv

Energy Method

D e r i v

Energy Method

QM/MM

MM Method QM Method Deriv Energy Method D e r i v Energy Method

Easily refactorable

◮ Novel hardware ◮ reuse ecosystem

Study new properties

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SLIDE 7

Overview

Easily refactorable

◮ Novel hardware ◮ reuse ecosystem

Study new properties Contribute back to ecosystem

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SLIDE 8

Overview

HF MP2 SDE

Easily refactorable

◮ Novel hardware ◮ reuse ecosystem

Study new properties Contribute back to ecosystem Rapid prototype

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SLIDE 9

Input Layer

relies on C++17 Possible modules discovered at runtime Set a module’s parameters directly Coupling is to properties

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SLIDE 10

Writing a Module

Inputs and results type-erased Automatic domain checking for inputs ”sandboxes” for developers Call other modules through ”property types”

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SLIDE 11

Cacheing and Checkpointing

SDE records module calls Scientific record Checkpointing

◮ Module calls are memoized ◮ Repeated calls return cached

result

◮ Includes rerunning of

calculation

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SLIDE 12

Summary and Outlook

SDE is the software framework

f NWChemEx

Leverage for interoperability Open source and available on GitHub (will be once licensing is worked out...)

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SLIDE 13

Acknowledgments

NWChemEx team Windus group Funding Organizers You (the audience)

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